Structure of PDB 4fgz Chain A Binding Site BS01

Receptor Information
>4fgz Chain A (length=258) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDKTFLENNQYTDEGVKVYEFIFGENYISSGGLEATKKILSDIELNENSK
VLDIGSGLGGGCMYINEKYGAHTHGIDICSNIVNMANERVSGNNKIIFEA
NDILTKEFPENNFDLIYSRDAILHLSLENKNKLFQKCYKWLKPTGTLLIT
DYCATEKENWDDEFKEYVKQRKYTLITVEEYADILTACNFKNVVSKDLSD
YWNQLLEVEHKYLHENKEEFLKLFSEKKFISLDDGWSRKIKDSKRKMQRW
GYFKATKN
Ligand information
Ligand IDCQA
InChIInChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyOVCDSSHSILBFBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1cc2nccc(c2cc1)Nc3cc(c(O)cc3)CN(CC)CC
OpenEye OEToolkits 1.5.0CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl
CACTVS 3.341CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
FormulaC20 H22 Cl N3 O
Name4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL;
AMODIAQUINE;
FLAVOQUINE
ChEMBLCHEMBL682
DrugBankDB00613
ZINCZINC000000608172
PDB chain4fgz Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fgz Crystal structure of phosphoethanolamine methyltransferase from Plasmodium falciparum in complex with amodiaquine.
Resolution1.994 Å
Binding residue
(original residue number in PDB)		I30 F31 G32 G39 E42 L213 V216 E217 Y220
Binding residue
(residue number reindexed from 1)		I22 F23 G24 G31 E34 L205 V208 E209 Y212
Annotation score1
Binding affinityMOAD: ic50=1350uM
PDBbind-CN: -logKd/Ki=2.87,IC50=1350uM
BindingDB: IC50=1350000nM
Enzymatic activity
Enzyme Commision number 2.1.1.103: phosphoethanolamine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0000234 phosphoethanolamine N-methyltransferase activity
GO:0008168 methyltransferase activity
Biological Process
GO:0006656 phosphatidylcholine biosynthetic process
GO:0008654 phospholipid biosynthetic process
GO:0009058 biosynthetic process
GO:0032259 methylation
Cellular Component
GO:0000139 Golgi membrane
GO:0005737 cytoplasm
GO:0005794 Golgi apparatus
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4fgz, PDBe:4fgz, PDBj:4fgz
PDBsum4fgz
PubMed22771008
UniProtQ8IDQ9|PMT_PLAF7 Phosphoethanolamine N-methyltransferase (Gene Name=PMT)

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